(8S,9S,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C29H29FN4O2 — CID 54667536

About (8S,9S,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8S,9S,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54667536) has the molecular formula C29H29FN4O2 and a molecular weight of 484.58 g/mol. Its IUPAC name is (8S,9S,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

• Compound Name: (8S,9S,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• PubChem CID: 54667536
• Molecular Formula: C29H29FN4O2
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.23
• IUPAC Name: (8S,9S,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• SMILES: O=C(Nc1ccccc1F)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1
• InChI: InChI=1S/C29H29FN4O2/c30-24-7-1-2-8-25(24)32-29(36)33-16-3-4-17-34-26(19-33)28(27(34)20-35)23-13-11-21(12-14-23)9-10-22-6-5-15-31-18-22/h1-2,5-8,11-15,18,26-28,35H,3-4,16-17,19-20H2,(H,32,36)/t26-,27-,28+/m1/s1
• InChIKey: LDONBEMMZOGLST-FCEKVYKBSA-N
• XLogP: 4.08
• TPSA: 68.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The IUPAC name of (8S,9S,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54667536) is (8S,9S,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

What is the SMILES notation for (8S,9S,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The canonical SMILES for (8S,9S,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is O=C(Nc1ccccc1F)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1.

What is the InChIKey of (8S,9S,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The InChIKey is LDONBEMMZOGLST-FCEKVYKBSA-N. The full InChI is InChI=1S/C29H29FN4O2/c30-24-7-1-2-8-25(24)32-29(36)33-16-3-4-17-34-26(19-33)28(27(34)20-35)23-13-11-21(12-14-23)9-10-22-6-5-15-31-18-22/h1-2,5-8,11-15,18,26-28,35H,3-4,16-17,19-20H2,(H,32,36)/t26-,27-,28+/m1/s1.

What are the key properties of (8S,9S,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

(8S,9S,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54667536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).